[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate

C13H19NO3 — CID 102174898

IUPAC[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23CCCN2C(=O)C[C@H]1C3
InChIInChI=1S/C13H19NO3/c1-9(15)17-11-3-5-13-4-2-6-14(13)12(16)7-10(11)8-13/h10-11H,2-8H2,1H3/t10-,11-,13-/m0/s1
InChIKeyLWMJWYOEJZWSCQ-GVXVVHGQSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds1

About [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate

[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate (PubChem CID 102174898) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate.

Molecular Properties

Compound Name[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate
PubChem CID102174898
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23CCCN2C(=O)C[C@H]1C3
InChIInChI=1S/C13H19NO3/c1-9(15)17-11-3-5-13-4-2-6-14(13)12(16)7-10(11)8-13/h10-11H,2-8H2,1H3/t10-,11-,13-/m0/s1
InChIKeyLWMJWYOEJZWSCQ-GVXVVHGQSA-N
XLogP1.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate?
The IUPAC name of [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate (CID 102174898) is [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate.
What is the SMILES notation for [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate?
The canonical SMILES for [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate is CC(=O)O[C@H]1CC[C@]23CCCN2C(=O)C[C@H]1C3.
What is the InChIKey of [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate?
The InChIKey is LWMJWYOEJZWSCQ-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(15)17-11-3-5-13-4-2-6-14(13)12(16)7-10(11)8-13/h10-11H,2-8H2,1H3/t10-,11-,13-/m0/s1.
What are the key properties of [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate?
[(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate has a molecular weight of 237.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S)-6-oxo-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] acetate is sourced from PubChem (CID 102174898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).